! wb97x-d3
! def2-TZVPP
! def2/J RIJCOSX GRIDX6 NOFINALGRIDX
! grid4 nofinalgrid
! scfconv7
! smallprint printgap noloewdin
! NOSOSCF
%MaxCore 8000
%output
       print[P_BondOrder_M] 1
       print[P_Mayer] 1
       print[P_basis] 2
end
%pal
    nprocs 8
end
%cpcm
    smd    true
    smdsolvent "1-OCTANOL"
end
*xyz 0 1
O   -0.5839098414  -2.6234538429   0.7655223801
O    2.5189112618   2.6929549941   0.2232781405
O    0.4923773808   3.4615867510  -0.3282209488
N   -0.8205022882  -0.4000572023   0.3665982773
N    1.2290658681  -1.2844623599   1.0361795517
N   -1.4562205535   1.6109425615  -0.2304908905
N    0.8577114705   1.2582327192   0.2849046242
C    3.3131659886  -2.3324909266   0.2512190857
C    2.2086048077  -2.3185019544   1.3003569567
C   -2.2025097000  -0.4592748152   0.1221094312
C    2.8254077842  -2.6440321932  -1.1570919675
C   -2.5872704127   0.8262285533  -0.2542996769
C   -0.3858112873   0.8929246857   0.1404510800
C   -0.0408229852  -1.5362222174   0.7373983680
C   -3.1461912300  -1.4733711693   0.1955977060
C   -3.8909343757   1.1553097460  -0.5708000924
C    3.9549384008  -2.6573238157  -2.1759284552
C   -4.4603515931  -1.1483571539  -0.1209622328
C   -4.8316900867   0.1388954928  -0.4988413887
C    1.2125854623   2.5431825081   0.0279761020
C    3.0645881761   3.9872288022  -0.0017249830
H    4.0537931882  -3.0762902491   0.5596181389
H    3.8316308713  -1.3675734321   0.2589416688
H    2.6414210175  -2.1445556968   2.2879566794
H    1.7062508734  -3.2837583442   1.3393411541
H    2.3160742312  -3.6125350863  -1.1594706599
H    2.0793800105  -1.9048423640  -1.4620611334
H    1.5552625414  -0.3257214343   0.9201101917
H   -2.8932280183  -2.4793226470   0.4839083427
H   -4.1599225388   2.1618789178  -0.8609004057
H    4.7103740610  -3.4053407681  -1.9274050916
H    3.5849737002  -2.8849552706  -3.1766692097
H    4.4558758239  -1.6883769697  -2.2250575217
H   -5.2118609887  -1.9247452915  -0.0707470916
H   -5.8646565428   0.3513436406  -0.7391511659
H    2.9281581498   4.3120800021  -1.0339711038
H    2.6337239059   4.7322214297   0.6683376635
H    4.1285964029   3.9013801315   0.2035027778
H   -1.3902443866   2.5939522670  -0.4562541063
*